4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline

C99H72Cl4F6N20O4S2 — CID 158382836

About 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline

4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline (PubChem CID 158382836) has the molecular formula C99H72Cl4F6N20O4S2 and a molecular weight of 1925.73 g/mol. Its IUPAC name is 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline.

Molecular Properties

• Compound Name: 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline
• PubChem CID: 158382836
• Molecular Formula: C99H72Cl4F6N20O4S2
• Molecular Weight: 1925.73 g/mol
• Exact Mass: 1922.41
• IUPAC Name: 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline
• SMILES: Cc1cc(Nc2ccc(Sc3ccc(O)cc3)cc2)nc(N)n1.Fc1cc(Cc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.Nc1nc(Cl)cc(Cc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Cc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C25H18FN5O.C21H13F4N3O.C20H14ClFN4O.C17H16N4OS.C16H11Cl3N4S/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22;22-16-10-13(11-20-27-9-7-19(28-20)21(23,24)25)4-5-18(16)29-17-3-1-2-14-12-26-8-6-15(14)17;21-19-10-14(25-20(23)26-19)8-12-4-5-18(16(22)9-12)27-17-3-1-2-13-11-24-7-6-15(13)17;1-11-10-16(21-17(18)19-11)20-12-2-6-14(7-3-12)23-15-8-4-13(22)5-9-15;17-12-6-9(5-10-8-14(19)23-16(20)22-10)7-13(18)15(12)24-11-1-3-21-4-2-11/h1-15H,(H3,27,29,30,31);1-10,12H,11H2;1-7,9-11H,8H2,(H2,23,25,26);2-10,22H,1H3,(H3,18,19,20,21);1-4,6-8H,5H2,(H2,20,22,23)
• InChIKey: GVZVLPXVAWMQQP-UHFFFAOYSA-N
• XLogP: 25.42
• TPSA: 356.52 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 21
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1925.73
LogP ≤ 5	25.42
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline?

The IUPAC name of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline (CID 158382836) is 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline.

What is the SMILES notation for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline?

The canonical SMILES for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline is Cc1cc(Nc2ccc(Sc3ccc(O)cc3)cc2)nc(N)n1.Fc1cc(Cc2nccc(C(F)(F)F)n2)ccc1Oc1cccc2cnccc12.Nc1nc(Cl)cc(Cc2cc(Cl)c(Sc3ccncc3)c(Cl)c2)n1.Nc1nc(Cl)cc(Cc2ccc(Oc3cccc4cnccc34)c(F)c2)n1.Nc1nc(Nc2ccc(Oc3cccc4cnccc34)c(F)c2)cc(-c2ccccc2)n1.

What is the InChIKey of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline?

The InChIKey is GVZVLPXVAWMQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O.C21H13F4N3O.C20H14ClFN4O.C17H16N4OS.C16H11Cl3N4S/c26-20-13-18(29-24-14-21(30-25(27)31-24)16-5-2-1-3-6-16)9-10-23(20)32-22-8-4-7-17-15-28-12-11-19(17)22;22-16-10-13(11-20-27-9-7-19(28-20)21(23,24)25)4-5-18(16)29-17-3-1-2-14-12-26-8-6-15(14)17;21-19-10-14(25-20(23)26-19)8-12-4-5-18(16(22)9-12)27-17-3-1-2-13-11-24-7-6-15(13)17;1-11-10-16(21-17(18)19-11)20-12-2-6-14(7-3-12)23-15-8-4-13(22)5-9-15;17-12-6-9(5-10-8-14(19)23-16(20)22-10)7-13(18)15(12)24-11-1-3-21-4-2-11/h1-15H,(H3,27,29,30,31);1-10,12H,11H2;1-7,9-11H,8H2,(H2,23,25,26);2-10,22H,1H3,(H3,18,19,20,21);1-4,6-8H,5H2,(H2,20,22,23).

What are the key properties of 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline?

4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline has a molecular weight of 1925.73 g/mol, XLogP of 25.42, 21 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]sulfanylphenol;4-chloro-6-[(3,5-dichloro-4-pyridin-4-ylsulfanylphenyl)methyl]pyrimidin-2-amine;4-chloro-6-[(3-fluoro-4-isoquinolin-5-yloxyphenyl)methyl]pyrimidin-2-amine;4-N-(3-fluoro-4-isoquinolin-5-yloxyphenyl)-6-phenylpyrimidine-2,4-diamine;5-[2-fluoro-4-[[4-(trifluoromethyl)pyrimidin-2-yl]methyl]phenoxy]isoquinoline is sourced from PubChem (CID 158382836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).